[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

C21H26N2O3 — CID 8848437

IUPAC[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(C)CC[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C21H26N2O3/c1-15(2)8-9-16(3)22-20(24)14-26-21(25)13-12-18-11-10-17-6-4-5-7-19(17)23-18/h4-7,10-13,15-16H,8-9,14H2,1-3H3,(H,22,24)/b13-12+/t16-/m1/s1
InChIKeyDBHPUHFSIVGURF-CJTWTEFWSA-N
MW354.45 g/mol
LogP3.73
Rot. Bonds8

About [2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 8848437) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID8848437
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(C)CC[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C21H26N2O3/c1-15(2)8-9-16(3)22-20(24)14-26-21(25)13-12-18-11-10-17-6-4-5-7-19(17)23-18/h4-7,10-13,15-16H,8-9,14H2,1-3H3,(H,22,24)/b13-12+/t16-/m1/s1
InChIKeyDBHPUHFSIVGURF-CJTWTEFWSA-N
XLogP3.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326250
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795843
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 43026274
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326296
methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
CID 40585025
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
[2-(2-ethoxyanilino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 71953117
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18266891
[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8851122
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 4855684
[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18273436
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848239

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 8848437) is [2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is CC(C)CC[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc2ccccc2n1.
What is the InChIKey of [2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is DBHPUHFSIVGURF-CJTWTEFWSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15(2)8-9-16(3)22-20(24)14-26-21(25)13-12-18-11-10-17-6-4-5-7-19(17)23-18/h4-7,10-13,15-16H,8-9,14H2,1-3H3,(H,22,24)/b13-12+/t16-/m1/s1.
What are the key properties of [2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 354.45 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 8848437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).